2-({[(3R,4R)-1-(4-chloro-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 659206
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)cc2c([nH]1)cccc2Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c([nH]1)cccc2Cl)CC
• InChI: InChI=1S/C19H26ClN3O3/c1-2-22(6-7-24)9-13-10-23(11-14(13)12-25)19(26)18-8-15-16(20)4-3-5-17(15)21-18/h3-5,8,13-14,21,24-25H,2,6-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: KSDJTMFFVFONQB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(4-chloro-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(4-chloro-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(4-chloro-1H-indol-2-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 11.997956
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7015042
• LogD (pH = 7.4): -1.2569009
• Log P: 0.61499786
• 摩尔折射率: 103.6103 cm^3
• 极化性: 40.701874 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.31
• LOG S: -3.02
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7